MMsINC Database Search


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MMsINC code: MMs01584170

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)NCC1CCCCC1)=O

InChI:

InChI=1/C16H21NO4/c18-14-8-4-7-13(9-14)16(20)21-11-15(19)17-10-12-5-2-1-3-6-12/h4,7-9,12,18H,1-3,5-6,10-11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6316 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.7516	SlogP: 2.2455	Reactive groups: 0

Topological Properties
Globularity: 0.0205699	Sterimol/B1: 2.54048	Sterimol/B2: 2.71468	Sterimol/B3: 3.50022
Sterimol/B4: 5.43665	Sterimol/L: 18.9719

Surface and Volume Properties
Accessible surface: 566.257	Positive charged surface: 388.81	Negative charged surface: 177.447	Volume: 285.375
Hydrophobic surface: 432.412	Hydrophilic surface: 133.845

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.